########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Cu 8 # norb: number of orbitals 100 2.00 - # nlm occ eigen(- means auto-generate) 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 400 1.50 - 410 0.00 - 320 9.50 - [Pseudo] 3 1.88 1.86 1.97 opt [Optinfo] 7.07 10 7.07 10 7.07 10 [Configs] 5 # 400 1.50 - 410 0.00 - 320 9.50 - # 400 1.50 - 410 0.00 - 320 9.00 - # 400 1.50 - 410 0.00 - 320 8.50 - # 400 1.60 - 410 0.00 - 320 8.70 - # 400 2.00 - 410 0.00 - 320 9.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.61 -3.05 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.0381670529 200 2.000 -76.6312415567 210 6.000 -67.2037637522 300 2.000 -8.3417558315 310 6.000 -5.4093775914 400 1.500 -0.3698639937 0.8115503415 410 0.000 -0.0693309251 0.9577200254 320 9.500 -0.5425738952 0.0754577250 E_tot = -3280.5251777946 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0037094955 0.0055642433 0.0757059816 no 410 0.0069910286 0.0000000000 0.0000000000 yes 320 0.2267080731 2.1537266941 29.3031746552 yes Tot. error = 2.1592909375 29.3788806368 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.3698639937 0.8115503426 no 210 0.000 -0.0693309251 0.9577200309 no 320 9.500 -0.5425738952 0.0754577335 no E_tot = -83.9912845115 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.0381670529 200 2.000 -76.6312415567 210 6.000 -67.2037637522 300 2.000 -8.3417558315 310 6.000 -5.4093775914 400 1.500 -0.3698639937 0.8115503415 410 0.000 -0.0693309251 0.9577200254 320 9.500 -0.5425738952 0.0754577250 E_tot = -3280.5251777946 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.3698639937 0.8115503426 no 210 0.000 -0.0693309251 0.9577200309 no 320 9.500 -0.5425738952 0.0754577335 no E_tot = -83.9912845115 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 0.0000000000 -0.0000010729 AE-NL- 210 0.000 0.0000000000 -0.0000054302 AE-NL- 320 9.500 0.0000000000 -0.0000085805 AE-NL- total error = 0.0000000000 0.0000150836 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.5814104310 200 2.000 -77.1920299802 210 6.000 -67.7626754127 300 2.000 -8.8834792148 310 6.000 -5.9467634037 400 1.500 -0.6884023776 0.7661827312 410 0.000 -0.3122769076 0.9171789896 320 9.000 -1.0526389605 0.0578936440 E_tot = -3280.1298268625 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6896792006 0.7645428259 no 210 0.000 -0.3127226630 0.9154625220 no 320 9.000 -1.0389731045 0.0591512850 no E_tot = -83.5988743239 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 1.2768229267 1.6399053244 AE-NL- 210 0.000 0.4457553380 1.7164675367 AE-NL- 320 9.000 -13.6658560297 -1.2576410938 AE-NL- total error = 15.3884342945 4.6140139549 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -644.2112744502 200 2.000 -77.8433521250 210 6.000 -68.4118419105 300 2.000 -9.5035017693 310 6.000 -6.5612804288 400 1.500 -1.0487806540 0.7199763618 410 0.000 -0.6081644700 0.8749201262 320 8.500 -1.6379756990 0.0441223295 E_tot = -3279.4600714208 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -1.0509201858 0.7164611163 no 210 0.000 -0.6092860136 0.8699828670 no 320 8.500 -1.5979970253 0.0465007583 no E_tot = -82.9419139566 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 2.1395318131 3.5152454986 AE-NL- 210 0.000 1.1215435943 4.9372592493 AE-NL- 320 8.500 -39.9786737005 -2.3784288272 AE-NL- total error = 43.2397491079 10.8309335751 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.8762694802 200 2.000 -77.5007894752 210 6.000 -68.0700426806 300 2.000 -9.1740999340 310 6.000 -6.2341659632 400 1.600 -0.8405790793 0.7436392827 410 0.000 -0.4327776510 0.8974348807 320 8.700 -1.3232491107 0.0498262317 E_tot = -3279.8502621203 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.600 -0.8423771150 0.7410952788 no 210 0.000 -0.4335192858 0.8943323508 no 320 8.700 -1.2953786391 0.0518434028 no E_tot = -83.3255764427 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.600 1.7980357756 2.5440039389 AE-NL- 210 0.000 0.7416348591 3.1025298988 AE-NL- 320 8.700 -27.8704716928 -2.0171711711 AE-NL- total error = 30.4101423276 7.6637050088 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.2541463867 200 2.000 -76.8707025105 210 6.000 -67.4408363912 300 2.000 -8.5571540190 310 6.000 -5.6200606634 400 2.000 -0.4171854453 0.7917687085 410 0.000 -0.0889603303 0.9455371332 320 9.000 -0.7277972144 0.0610441226 E_tot = -3280.4052637602 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4183573286 0.7906767032 no 210 0.000 -0.0891989630 0.9447977551 no 320 9.000 -0.7131651284 0.0625932619 no E_tot = -83.8749296528 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.1718832258 1.0920053895 AE-NL- 210 0.000 0.2386326928 0.7393780657 AE-NL- 320 9.000 -14.6320860130 -1.5491393224 AE-NL- total error = 16.0426019316 3.3805227776 ===================================================================== Comparison of total energy differences. DD_ij = (E_i - E_j)_all-electron - (E_i - E_j)_pseudo AE-NL- i j DD[mRy] DD[meV] AE-NL- ------------------------------------------ AE-NL- 0 1 0.000000 0.000000 AE-NL- 0 2 -2.940744 -40.010887 AE-NL- 0 3 -15.735819 -214.096831 AE-NL- 0 4 -9.207606 -125.275919 AE-NL- 0 5 -3.559176 -48.425077 AE-NL- 1 2 -2.940744 -40.010887 AE-NL- 1 3 -15.735819 -214.096831 AE-NL- 1 4 -9.207606 -125.275919 AE-NL- 1 5 -3.559176 -48.425077 AE-NL- 2 3 -12.795074 -174.085944 AE-NL- 2 4 -6.266861 -85.265032 AE-NL- 2 5 -0.618431 -8.414190 AE-NL- 3 4 6.528213 88.820913 AE-NL- 3 5 12.176643 165.671754 AE-NL- 4 5 5.648430 76.850841